LAMMPS (3 Aug 2023 - Development - patch_2Aug2023-790-g0fbe388cbd)
OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98)
  using 1 OpenMP thread(s) per MPI task
# 3d Lennard-Jones melt

units           lj
#atom_style     charge
processors      * 1 1

lattice         fcc 0.8442
Lattice spacing in x,y,z = 1.6795962 1.6795962 1.6795962
region          box block 0 10 0 10 0 10
create_box      3 box
Created orthogonal box = (0 0 0) to (16.795962 16.795962 16.795962)
  2 by 1 by 1 MPI processor grid
create_atoms    1 box
Created 4000 atoms
  using lattice units in orthogonal box = (0 0 0) to (16.795962 16.795962 16.795962)
  create_atoms CPU = 0.001 seconds
mass            * 1.0

region          long block 3 6 0 10 0 10
set             region long type 2
Setting atom values ...
  1400 settings made for type
#set type 1:2    charge 0.0

velocity        all create 1.0 87287

pair_style      lj/long/coul/long long off 2.5
pair_coeff      * * 1.0 1.0 2.5
pair_coeff      * 2 1.0 1.0 5.0

kspace_style    pppm/disp 1.0e-4
kspace_modify   gewald/disp 0.1

neighbor        0.3 bin
neigh_modify    every 2 delay 4 check yes

group           fast type 1
2600 atoms in group fast
group           slow type 2
1400 atoms in group slow
fix             0 all balance 20 1.0 shift x 5 1.0                 weight group 2 fast 1.0 slow 2.0 weight time 0.66

fix             1 all nve

#dump           id all atom 50 dump.melt

#dump           2 all image 25 image.*.jpg type type #               axes yes 0.8 0.02 view 60 -30
#dump_modify    2 pad 3

#dump           3 all movie 25 movie.mpg type type #               axes yes 0.8 0.02 view 60 -30
#dump_modify    3 pad 3

thermo          50
run             500
PPPMDisp initialization ...
Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule
  Dispersion G vector (1/distance)= 0.1
  Dispersion grid = 2 2 2
  Dispersion stencil order = 5
  Dispersion estimated absolute RMS force accuracy = 1.0125082
  Dispersion estimated relative force accuracy = 1.0125082
  using double precision FFTW3
  3d grid and FFT values/proc = 294 4
Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update: every = 2 steps, delay = 4 steps, check = yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 5.3
  ghost atom cutoff = 5.3
  binsize = 2.65, bins = 7 7 7
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair lj/long/coul/long, perpetual
      attributes: half, newton on
      pair build: half/bin/atomonly/newton
      stencil: half/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.847 | 5.016 | 5.184 Mbytes
   Step          Temp          E_pair         E_mol          TotEng         Press          Volume    
         0   1              52.148338      0              53.647963      94.09503       4738.2137    
        50   17.747599      42.836975      0              69.451719      143.44398      4738.2137    
       100   9.0390947      49.78615       0              63.341402      117.79296      4738.2137    
       150   13.456072      47.810527      0              67.989589      140.52068      4738.2137    
       200   11.358932      52.542448      0              69.576586      142.87196      4738.2137    
       250   13.204593      48.601438      0              68.403376      134.97484      4738.2137    
       300   12.062011      50.642183      0              68.730677      133.27085      4738.2137    
       350   14.102561      50.203717      0              71.35227       143.56297      4738.2137    
       400   12.040871      50.230441      0              68.287232      132.11937      4738.2137    
       450   13.381968      51.111601      0              71.179535      144.53303      4738.2137    
       500   12.899157      50.248902      0              69.5928        136.59639      4738.2137    
Loop time of 3.74212 on 2 procs for 500 steps with 4000 atoms

Performance: 57721.346 tau/day, 133.614 timesteps/s, 534.457 katom-step/s
99.4% CPU use with 2 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 1.6146     | 1.7284     | 1.8423     |   8.7 | 46.19
Kspace  | 0.56305    | 0.61569    | 0.66833    |   6.7 | 16.45
Neigh   | 1.2338     | 1.3029     | 1.372      |   6.1 | 34.82
Comm    | 0.059727   | 0.067883   | 0.076039   |   3.1 |  1.81
Output  | 0.00031007 | 0.00033894 | 0.0003678  |   0.0 |  0.01
Modify  | 0.020232   | 0.020653   | 0.021073   |   0.3 |  0.55
Other   |            | 0.006259   |            |       |  0.17

Nlocal:           2000 ave        2314 max        1686 min
Histogram: 1 0 0 0 0 0 0 0 0 1
Nghost:           9546 ave        9663 max        9429 min
Histogram: 1 0 0 0 0 0 0 0 0 1
Neighs:         254558 ave      277593 max      231523 min
Histogram: 1 0 0 0 0 0 0 0 0 1

Total # of neighbors = 509116
Ave neighs/atom = 127.279
Neighbor list builds = 124
Dangerous builds = 97
Total wall time: 0:00:03
